(5E)-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione

C21H17F3N2O3S — CID 126245092

IUPAC(5E)-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione
SMILESCC(C)Oc1ccccc1/C=C1\C(=O)NC(=S)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C21H17F3N2O3S/c1-12(2)29-17-9-4-3-6-13(17)10-16-18(27)25-20(30)26(19(16)28)15-8-5-7-14(11-15)21(22,23)24/h3-12H,1-2H3,(H,25,27,30)/b16-10+
InChIKeyOILAKSOGHYWSOU-MHWRWJLKSA-N
MW434.44 g/mol
LogP4.32
Rot. Bonds4

About (5E)-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione

(5E)-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione (PubChem CID 126245092) has the molecular formula C21H17F3N2O3S and a molecular weight of 434.44 g/mol. Its IUPAC name is (5E)-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione
PubChem CID126245092
Molecular FormulaC21H17F3N2O3S
Molecular Weight434.44 g/mol
Exact Mass434.09
IUPAC Name(5E)-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione
SMILESCC(C)Oc1ccccc1/C=C1\C(=O)NC(=S)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C21H17F3N2O3S/c1-12(2)29-17-9-4-3-6-13(17)10-16-18(27)25-20(30)26(19(16)28)15-8-5-7-14(11-15)21(22,23)24/h3-12H,1-2H3,(H,25,27,30)/b16-10+
InChIKeyOILAKSOGHYWSOU-MHWRWJLKSA-N
XLogP4.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluorophenyl)-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2924988
1-(4-phenoxyphenyl)-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90992772
(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-1-(3-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126023862
3-[5-[(2-butan-2-yloxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3883647
(5E)-1-(3-chlorophenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126021062
(2S)-2-[2-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126197500
(5Z)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione
CID 126241979
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione
CID 126258526
(5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7333740
(2S)-2-[2-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126200364
(5E)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione
CID 126235726
(5E)-1-(2,4-dimethoxyphenyl)-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126071579

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione (CID 126245092) is (5E)-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione is CC(C)Oc1ccccc1/C=C1\C(=O)NC(=S)N(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of (5E)-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione?
The InChIKey is OILAKSOGHYWSOU-MHWRWJLKSA-N. The full InChI is InChI=1S/C21H17F3N2O3S/c1-12(2)29-17-9-4-3-6-13(17)10-16-18(27)25-20(30)26(19(16)28)15-8-5-7-14(11-15)21(22,23)24/h3-12H,1-2H3,(H,25,27,30)/b16-10+.
What are the key properties of (5E)-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione?
(5E)-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione has a molecular weight of 434.44 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126245092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).